| SpectraBase Spectrum ID |
2hJSUze6eUm |
| Name |
DGDG 9:0_20:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
842.502771668 u |
| Formula |
C44H74O15 |
| InChI |
InChI=1S/C44H74O15/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-36(47)57-32(29-54-35(46)26-24-22-10-8-6-4-2)30-55-43-42(53)40(51)38(49)34(59-43)31-56-44-41(52)39(50)37(48)33(28-45)58-44/h5,7,11-12,14-15,17-18,32-34,37-45,48-53H,3-4,6,8-10,13,16,19-31H2,1-2H3/b7-5-,12-11-,15-14-,18-17- |
| InChIKey |
LSXNIBWGCJIUIN-XWVIRPHINA-N |
| Ion Polarity |
N |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+HCOO]- |
| SMILES |
CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
